Compound information
- Natural Products
- ZC755568
- Molecular Formula
- C12H17N3O
- Molecular Weight
- 219.137162164 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)azepane-1-carboxamide
- InChI
- InChI=1S/C12H17N3O/c16-12(14-11-6-5-7-13-10-11)15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9H2,(H,14,16)
- InChI Key
- PNPOZAYTASJKOC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCCCCC1
- Source
- ZINC000032841285
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 2.065 |
| LogS | -2.092 | LogD | 1.575 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.044 |
| HIA | 0.965 | F20 % | 0.989 |
| F30 % | 0.104 | Caco-2 | -4.623 |
| MDCK | -5.365 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.731 | PPB | 52.137 |
| VD | 0.599 | Fu | 0.213 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.627 | CYP1A2 substrate | 0.575 |
| CYP2A6 substrate | 0.814 | CYP2B6 substrate | 0.731 |
| CYP2C19 inhibitor | 0.287 | CYP2C19 substrate | 0.68 |
| CYP2C8 substrate | 0.573 | CYP2C9 inhibitor | 0.206 |
| CYP2C9 substrate | 0.047 | CYP2D6 inhibitor | 0.066 |
| CYP2D6 substrate | 0.858 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.471 | CYP3A4 substrate | 0.856 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.798 | CL | 7.99 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.496 | Hepatotoxicity | 0.255 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.08 |
| FDAMDD | 0.224 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.042 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.314 | Respiratory Toxicity | 0.806 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.224 | IGC50 | 2.982 |
| LC50FM | 3.33 | LC50DM | 3.479 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.169 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.767 | NR-Aromatase | 0.58 |
| NR-ER | 0.367 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.331 | SR-ARE | 0.757 |
| SR-ATAD5 | 0.518 | SR-HSE | 0.197 |
| SR-MMP | 0.724 | SR-p53 | 0.088 |
Similar covalent drugs
No similar covalent drugs found for this compound.